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Simulation-Based Evaluation of Zeolite Adsorbents for the Removal of Emerging Contaminants

preprint
revised on 27.03.2020 and posted on 27.03.2020 by Michael Fischer

A number of experimental studies have evaluated the potential of hydrophobic high-silica zeolites for the adsorptive removal of emerging organic contaminants, such as pharmaceuticals and personal care products, from water. Despite the widespread use of molecular modelling techniques in various other fields of zeolite science, the adsorption of pharmaceuticals and related pollutants has hardly been studied computationally. In this work, inexpensive molecular simulations using a literature force field (DREIDING) were performed to study the interaction of 21 emerging contaminants with two all-silica zeolites, mordenite (MOR topology) and zeolite Y (FAU topology). The selection of adsorbents and adsorbates was based on a previous experimental investigation of organic contaminant removal using high-silica zeolites (Rossner et al., Water Res. 2009, 43, 3787–3796). An analysis of the lowest-energy configurations revealed a good correspondence between calculated interaction energies and experimentally measured removal efficiencies (strong interaction – high removal), despite a number of inherent simplifications. This indicates that such simulations could be used as a screening tool to identify promising zeolites for adsorption-based pollutant removal prior to experimental investigations. To illustrate the predictive capabilities of the method, additional calculations were performed for acetaminophen adsorption in 11 other zeolite frameworks, as neither mordenite nor zeolite Y remove this pharmaceutical efficiently. Furthermore, the lowest-energy configurations were analysed for selected adsorbent-adsorbate combinations in order to explain the observed differences in affinity.

Funding

Deutsche Forschungsgemeinschaft (DFG, German Research Foundation), project no. 389577027

History

Email Address of Submitting Author

michael.fischer@uni-bremen.de

Institution

University of Bremen

Country

Germany

ORCID For Submitting Author

0000-0001-5133-1537

Declaration of Conflict of Interest

No conflict of interest

Version Notes

Revised version: - Addition of DREIDING calculations including point charges - Addition of DFT calculations - Additions to Discussion section

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